methyl 2-methyl-2H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 800777
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1n(nc(c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cnn(n1)C
• InChI: InChI=1S/C5H7N3O2/c1-8-6-3-4(7-8)5(9)10-2/h3H,1-2H3
• InChIKey: DHEGGJDFEGULIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-2H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 2-methyl-2H-1,2,3-triazole-4-carboxylate

Database IDs

• CAS Number: 105020-39-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08526698
• LogD (pH = 7.4): -0.085266955
• Log P: -0.085266955
• Molar Refractivity: 45.5433 cm^3
• Polarizability: 12.575334 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%